methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate

C19H22N4O4 — CID 166277785

IUPACmethyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(N3CCN(C)CC3)n2)c1O
InChIInChI=1S/C19H22N4O4/c1-22-9-11-23(12-10-22)16-8-4-7-15(20-16)18(25)21-14-6-3-5-13(17(14)24)19(26)27-2/h3-8,24H,9-12H2,1-2H3,(H,21,25)
InChIKeyHXDXYCCWEVRQEW-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.58
Rot. Bonds4

About methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate

methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 166277785) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
PubChem CID166277785
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namemethyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(N3CCN(C)CC3)n2)c1O
InChIInChI=1S/C19H22N4O4/c1-22-9-11-23(12-10-22)16-8-4-7-15(20-16)18(25)21-14-6-3-5-13(17(14)24)19(26)27-2/h3-8,24H,9-12H2,1-2H3,(H,21,25)
InChIKeyHXDXYCCWEVRQEW-UHFFFAOYSA-N
XLogP1.58
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate (CID 166277785) is methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cccc(N3CCN(C)CC3)n2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is HXDXYCCWEVRQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-22-9-11-23(12-10-22)16-8-4-7-15(20-16)18(25)21-14-6-3-5-13(17(14)24)19(26)27-2/h3-8,24H,9-12H2,1-2H3,(H,21,25).
What are the key properties of methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate?
methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 166277785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).